Spectroscopy World Vol. 33 No. 4 (2021)

Caucasian Geologist Checking the Soil in the Construction Site

LIBS for the geosciences

Spectroscopy since 1975

Vol 33 No 4 May June 2021

Browser-based NMR data processing

Four generations of quality: Don t risk it

Toward a theory of tumour sampling

3 Editorial 4 News 15 Laser-induced breakdown spectroscopy: a unique analytical tool for the geosciences Giorgio S S

Vol 33 No 4 May June 2021

Laser-induced breakdown spectroscopy (LIBS) has proved to be a unique analytical tool for use in the geosciences Fin

Publisher Ian Michael E-mail: ian impopen com Advertising Sales Ian Michael IM Publications Open, 6 Charlton Mill, Ch

Spectroscopy World is published by IM Publications Open LLP, 6 Charlton Mill, Charlton, Chichester, West Sussex PO18

2 SPECTROSCOPYWORLD

ISSN: 2634-2405

Spectroscopy World is a digital magazine, published eight times a year and available free-of-charge to qualifying ind

Discover the capabilities of diamond ATR in the pharmaceutical industry

Visit our website (www specac com) to learn more about the Quest diamond ATR If you have any questions you d like an

Compliance with pharmacopoeia regulations requires that all pharmacological substances have IR spectral data spannin

John Hammond continues his journey through four generations of quality with Don t risk it Accreditation standards

Returning to the first article, in which Giorgio Senesi and Russell Harmon tell us about Laser-induced breakdown spe

I normally start my overview of each issue with the first article and work to the last column This time I am startin

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Transport grating spectroscopy at the nanoscale

Transient grating spectroscopy is an elegant method that uses two laser pulses to activate a medium by creating an in

stripes is determined by the wavelength of the pulses used to create the grating, which in the visible-ultraviolet pa

scale are completely unknown, and are expected to greatly differ from those at the micrometre or larger scales This

A pulsed beam of X-rays is incident on a diamond mask (blue), creating a grating of excitation on the sample A laser

Spectroscopy saves Picasso paintings

In the summer of 1917 in Barcelona, Picasso worked on four paintings inspired by Ballets Russes, using a similar set

A century after it was created, the painting Hombre sentado (Seated man) seemed to be in precarious conservation cond

which had been stored in similar conditions for a century, were so different The work was undertaken by an internati

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dimensional properties of commercial paint films), coordinated by Laura Fuster-López, professor of Conservation at th

it is interesting to note the presence of so-called metal soaps —compounds that originate when the binder interacts

paint thickness, varying pigment binder interactions and other minor differences may have caused different reactions

Pablo Picasso, Seated Man, Barcelona, June November 1917 Oil on canvas 104 54 cm, Museu Picasso, Barcelona Gift o

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To determine these elements, mass spectrometry has been used from samples taken from archaeological sediments, diges

Gallello This analysis in archaeological deposits has been developed by the ArchaeChemis multidisciplinary unit over

interactive sessions of raw and processed data IDCube Lite, a free version of the software described in the paper, h

Gathering samples

Free hyperspectral software

Multi- and hyperspectral imaging modalities encompass a growing number of spectral techniques that find many applicat

authors present their software platform, IDCube Lite, an Interactive Discovery Cube that performs essential operation

The new study, reported in Boreas (doi org gdc2), addresses information from a prehistoric site, Cocina Cave (Dos Agu

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Company News Sensirion acquires IR spectrometer company IRsweep Sensirion Holding AG has completed the acquisition of

use techniques involving seismic data to ascertain things like composition and density of subterranean material Some

extreme conditions , said Shoh Tagawa, a PhD student at the Department of Earth and Planetary Science at the Universi

Diamond anvil The outer metal casing and inner diamond teeth of the high-pressure anvil 2021 Hirose et al

Sample from high-pressure experiment High-resolution chemical analyses with secondary ion mass spectrometry showed t

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facility in Shanghai, China The state-of-the-art 4118 m2 facility in Laigangxin Bay Technology Innovation Park, Minh

THz spectroscopy diagnosis of thyroid tumours Researchers from 10 research centres in Russia have developed a new app

the data obtained by our colleagues and used this information for machine learning We have developed a variant of en

Discovery of huge Raman scattering at atomic point contact

Nanofabrication of electronic devices has reached the scale of a single nanometre The rapid advancement of nanoscien

a plasmonic silver tip and a Si(111)-7 7 reconstructed surface This was achieved by means of state-of-the-art low-

Figure 1 (a) Illustration of the experiment (b) Scanning electron micrograph of a Ag tip (top) and scanning tunnell

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from a silicon surface Tip-enhanced Raman spectroscopy employs a strong light matter interaction between a material

customers fully configured and interoperable Waters Ultra-Performance Liquid Chromatography (UPLC ) instruments as p

many other materials In addition, the results also suggest that atomic scale structures may play an indispensable ro

Figure 2 Atomic point contact Raman spectra obtained at a partially oxidised area over the Si(111)-7 7 surface (in

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Digital surface, 3d generated image whith DOF

Chemometrics Books A user-friendly guide to multivariate calibration and classification by Tormod Næs, Tomas Isaksso

Humphrey Davy became director in 1801 Many eminent scientists have been involved in the Royal Institution ever since

show the presence of a virus or not This process works on DNA and RNA virus types within seconds Another key benefi

a virus to inform early treatment actions and other measures such as the need for isolation More detailed tests woul

LIBS of skid marks may identify cars in accidents

Skid marks left by cars are often analysed for their impression patterns, but they often do not provide enough inform

Baudelet and his graduate student, John Lucchi, started testing their idea by recreating skid marks in the laboratory

The University of Central Florida team used LIBS on tyre samples Credit: University of Central Florida Karen Norum

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and other cars interfere and change that signature Baudelet says the National Center for Forensic Science has been w

they were published in 2021 in a peer-reviewed journal and feature results (at least partially) obtained with a WITec

structure of TC 334 will mirror that of ISO REMCO, the significant change is that TC 334 (as a Technical Committee

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important RNA fragments of SARS-CoV-2 accessible last year With the expertise of 129 colleagues, it has now been pos

Dr Andreas Schlundt from the Institute for Molecular Biosciences at Goethe University said: With our work, we are sp

to life-threatening bleeding and death Sometimes these complications can occur before any symptoms of the aneurysm a

Scientists Martin Hengesbach (left) and Andreas Schlundt at the NMR spectrometer at Goethe-University Frankfurt, Germ

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Starna Scientific celebrates 20 years of accreditation

According to ISO, a fully accredited certified reference material (CRM) supplier should be accredited to both ISO 170

themselves that a proposed supplier s Schedule of Accreditation includes the references they intend to purchase Furt

of the certified value to NIST Standard Reference Materials (SRMs) and a statement of the measurement uncertainty, as

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Laser-induced breakdown spectroscopy: a unique analytical tool for the geosciences Giorgio S Senesia* and Russell S

Introduction Knowledge about the chemical composition of minerals, rocks and soils is of fundamental importance in th

materials across the solid liquid gas spectrum One of the enduring needs within the geoscience community has been th

identification; (ii) quantitative elemental analysis; (iii) microscale geochemical mapping; (iv) discrimination and c

DOI: 10 1255 sew 2021 a17 2021 The Authors Published under a Creative Commons BY-NC licence

Rectangle

Dariusz Gołowicz, MSc, graduated with honours from the University of Warsaw (UW) in 2016 in Physical Chemistry Curre

Rectangle

Rectangle

Javier A Romero was awarded a PhD degree in Physics by the National University of Córdoba (Argentina) in 2018 His d

Rectangle

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Krzysztof Kazimierczuk got his PhD degree in Chemistry from the University of Warsaw in 2009 His research interests

Rectangle

Dr Russell Harmon is a geochemist and an Adjunct Associate Professor in the Department of Marine, Earth, & Atmospheri

Dr Giorgio S Senesi is a geologist and researcher at National Council Research (CNR), Institute for Plasma Science a

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contains information on the sample composition and physical conditions of the plasma The high-energy laser pulses ar

use all the information contained in a LIBS spectrum, rather than just that for one or more emission lines in a limit

with a single laser pulse based on one or more emission lines in the spectral region between 200 nm and 900 nm; Par

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Figure 1 Broadband LIBS spectrum for the spessartine variety of the aluminosilicate garnet (Mn3Al2Si3O12)

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The relativity recent development and introduction of handheld LIBS (hLIBS) instruments represents a promising milest

be straightforward and effective for the quantitative analysis of fine-grained sedimentary rocks and their metamorphi

at high spatial resolution of a geological specimen,15 for which quantification can be subsequently performed using a

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rapid, on-site qualitative and quantitative elemental analysis, classification, discrimination and imaging of a wide

main As-bearing phases at MacLellan, from other Fe-bearing minerals in the sample matrix More recently, Lawley et al

recognition and discrimination, provenance determination, the stratigraphic correlation of rocks, and material proper

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Figure 2 Single element microscale LIBS mapping for Si, Mg, Na, Ca, K, Al, Fe, Cu, Ni, Pd, Pt and S on a 40 30 mm

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The brightest prospects for LIBS in geosciences will probably occur along three promising directions: micro-LIBS imag

7 R C Wiens et al , The SuperCam instrument suite on the NASA Mars 2020 rover: body unit and combined system tests

14 N Khajehzadeh, O Haavisto and L Koresaar, On-stream and quantitative mineral identification of tailing slurri

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113, 417 431 (2019) https: doi org 10 1007 s00710-019-00657-z 21 M Gaft, Y Raichlin, F Pelascini, G Panzer and

VOL 33 NO 4 (2021)

Dr Russell Harmon is a geochemist and an Adjunct Associate Professor in the Department of Marine, Earth, & Atmospheri

Dr Giorgio S Senesi is a geologist and researcher at National Council Research (CNR), Institute for Plasma Science a

23 A Nardecchia, C Fabre, J Cauzid, F Pelascini, V Motto-Ros and L Duponchel, Detection of minor compounds in

25 R S Harmon, R R Hark, C S Throckmorton, E C Rankey, M A Wise, A M Somers and L M Collins, Geochemical fin

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TONY DAVIES COLUMN

VOL 33 NO 4 (2021)

DOI: 10 1255 sew 2021 a18 2021 The Authors Published under a Creative Commons BY licence

NMRium browser-based nuclear magnetic resonance data processing Antony N Daviesa and Luc Patinyb aSERC, Sustainable

As you will have seen in recent columns there has been much discussion about what spectroscopic data format is most a

Luc was very forthcoming about the NMRium system from its beginnings and the ethos behind the open source development

some people only make available PDFs or static images of their spectra There is also no straightforward workflow tha

Tony Davies is a long-standing Spectroscopy Europe column editor and recognised thought leader on standardisation and

Luc Patiny has a background in organic chemistry and structural analysis and has been interested in making chemical i

Tony Davies is a long-standing Spectroscopy Europe column editor and recognised thought leader on standardisation and

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SPECTROSCOPYWORLD 21

TONY DAVIES COLUMN

When you say that there is no backend processing on a server, so it is Safe is there any data stored on the web ser

in the browser, the processing of spectra is barely possible This means that up to now you had to install an applica

using the JCAMP-DX NMR 5 01 standard format can still be read almost 30 years later There are all the usual NMR data

Figure 1 This is a screenshot taken using an up-to-date Chrome browser under Windows 10

Even if you access the spectra using this kind of URL, https: www nmrium org nmrium# jcamp https: cheminfo github i

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TONY DAVIES COLUMN

VOL 33 NO 4 (2021)

example in his most recent paper with Carlos Corba from Mestrelab Research 5 It is easy to imagine having a mini site

avoid duplicating data Ideally, if the link could extract an individual file from a zip file sitting in a repository

References 1 R M Hanson, D Jeannerat, M Archibald, I Bruno, S Chalk, A N Davies, R J Lancashire, J Lang and

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TONY DAVIES COLUMN

VOL 33 NO 4 (2021)

Tony Davies is a long-standing Spectroscopy Europe column editor and recognised thought leader on standardisation an

Luc Patiny has a background in organic chemistry and structural analysis and has been interested in making chemical i

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QUALITY MATTERS

VOL 33 NO 4 (2021)

ISO 17000 series Developed under the responsibility of ISO CASCO, this series currently consists of 41 standards rela

which is defined by its term of reference as follows ISO CASCO—Terms of reference To study means of assessing the

Four generations of quality— Don t risk it Accreditation standards and their role in quality assurance John P Ham

Introduction This article reviews the two principal ISO 17000 series accreditation standards, namely ISO IEC 170251 a

DOI: 10 1255 sew 2021 a19 2021 The Author Published under a Creative Commons BY-NC-ND licence

John Hammond is an experienced analytical scientist, spectroscopist and technical marketing professional, skilled in

John Hammond is an experienced analytical scientist, spectroscopist and technical marketing professional, skilled in

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SPECTROSCOPYWORLD 25

QUALITY MATTERS

Within these publications, and as the above organisation name suggests, a key and evolving concept is that of Tracea

maintenance At the time, the only available references with internationally recognised and certified calibration val

achieved through REMCO, the Council Committee on Reference Materials of the International Organization for Standardiz

VOL 33 NO 4 (2021)

Oval

Oval

Oval

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QUALITY MATTERS

measurements of Neutral Density optical filter glasses, by the then UK accreditation body (NAMAS) As part of this pr

Most national laboratory accreditation schemes based their standards on these two documents In the UK either EN 4500

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SPECTROSCOPYWORLD 27

QUALITY MATTERS

The ILAC MRA was then extended in October 2012 to include the accreditation of inspection bodies In May 2019 it was

tory accreditation bodies These bodies are located in many economies and many of them participate in ILAC The follo

ILAC News, 2 November 2000 Signing of International Arrangement to Enhance Trade An international arrangement, signed

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QUALITY MATTERS

ultimately resulted in our accreditation to this standard in 2006 As ISO Guide 34 was now being used for this proc

been frequently reviewed and discussed in several articles during this period in this publication 6 14 First publishe

the organisation to give itself QM system tools to support the work of its people in the production of technically va

Recognised regional co-operation body,Scope of ILAC MRA recognition, ,Inter American Accreditation Cooperation (IAAC)

Table 1 ILAC regional co-operations (taken from International Laboratory Accreditation Cooperation, ilac org)

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QUALITY MATTERS

spectroscopyeurope com quality reference-material-accreditation-way-forward 9 P Jenks and J Hammond, Into the fut

International Organization for Standardization (ISO), Geneva, Switzerland (2017) https: www iso org standard 66912

4th Generation: from 2021 forward In 2021, our (Starna) accredited processes continue to evolve, in no small part acc

VOL 33 NO 4 (2021)

John Hammond is an experienced analytical scientist, spectroscopist and technical marketing professional, skilled in

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Sampling COLUMN

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Theory of Sampling application: toward a theory of tumour sampling Nelson R Alexander Roche Diagnostic Solutions, Tu

A lightbulb moment Thirty seconds after I was told by Kate Leith, PhD, to get a blender I realised she was right B

the cell to begin to proliferate uncontrollably, as the normal checks and balances within a cell are broken From tha

distinct population of cancer cells within the tumour The movement from the bottom of the tree to the top represents

DOI: 10 1255 sew 2021 a20 2021 The Author Published under a Creative Commons BY-NC-ND licence

Dr Rodolfo Romañach is Professor of Chemistry at the University of Puerto Rico Mayagüez Campus, and site leader for

Dr Joubert is an Associate Professor of Chemistry at the University of Puerto Rico Mayagüez Campus She joined the

Kim Esbensen, PhD, Dr (hon) has had a career in research and academia for 40 years, and now is an independent researc

Nelson Alexander received his PhD in Cancer Biology from the University of Arizona in 2005, followed by a post-doctor

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Sampling COLUMN

given the long history of the practice of medicine The endeavour of cancer biology is well over 100 years old, and m

sampling of solid tumour tissue enables the detection of more DNA mutations than do individual samples Representativ

admit I only realised this after the fact) is defining the appropriate particle size for analysis of a heterogeneous

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Figure 1 Tumours are spatially heterogeneous mixtures of multiple populations of cancer cells with distinct DNA muta

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Sampling COLUMN

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as the unit of heterogeneity within our sample is a single cell, we wanted to be able to further process the homogena

with the same drug, to linking specific DNA alterations to specific drugs This strategy is called personalised healt

This intuitive feature of the TOS has had the most impact on my thoughts around how solid tumours should be sampled

Nelson Alexander received his PhD in Cancer Biology from the University of Arizona in 2005, followed by a post-doctor

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SPECTROSCOPYWORLD 33

Esterification monitoring using X-Pulse: calculation of activation parameters Esterification is a chemical reaction i

made based upon those outputs A good-quality OEM spectrometer should, by design, exhibit low unit-to-unit variabilit

Overlaid 1H NMR spectra showing the decrease in intensity of the ethanol CH2 peak (Y) and the increase of the CH2 pea

reaction will not go to completion Ethyl ethanoate is important industrially as it is used as a solvent in enamels,

Raman microscopy of graphene The structure and bonding of graphene make it well suited for analysis by Raman spectros

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saves significant time and money One example is in the quality control of reaction feedstocks which are the raw chem

describes its principles and associated hardware before presenting example measurements from geology, polymer science

On the RISE: Correlative confocal Raman and scanning electron microscopy RISE Microscopy combines Raman Imaging and S

NOx detection One important aspect of catalysis research is the reduction of NOx in such applications as car exhausts

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SPECTROSCOPYWORLD 35

jeweller cannot always distinguish between real and fake gems and therefore additional analytical techniques are re

Basics of ATR spectroscopy ATR has become the dominant method for collecting an FT-IR spectrum of solid materials It

The new Raman Raman spectroscopy is powerful and versatile analytical tool that is applied in a vast array of appli

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PRODUCT: MS Workbook Suite APPLICATIONS: Deconvoluting LC MS and GC MS data n Extracting known and unknown componen

Product Focus on Mass Spectrometry

PRODUCT: QGA APPLICATIONS: Environmental gas analysis n Fermentation off-gas analysis n Catalysis n Thermal analysi

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PRODUCT: JMS-T2000GC AccuTOF GC-Alpha Mass Spectrometer APPLICATIONS: Materials n Petroleum n Environmental n Food

PRODUCT: BenchTOF2 Time-of-Flight Mass Spectrometer for GC and GCxGC APPLICATIONS: Biomarker discovery n Cannabis

VOL 33 NO 4 (2021)

Luminescence The next issue s Product Focus is on Luminescence, Fluorescence, Phosphorescence Deadline 16 July spectr

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Atomic Handheld LIBS analyser provides metal alloy analysis Rigaku Analytical Devices has launched the KT-500 handhel

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SPECTROSCOPYWORLD 39

Mass Spec New mass spectrometer from SepSolve Analytical SepSolve Analytical has launched the BenchTOF2 , a next gene

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be predicted for any material which exhibits a spectral change, for example concentration or crystallinity changes R

Thermo Scientific Nexsa G2

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SPECTROSCOPYWORLD 41

Vacuum Corrosive gas version of diaphragm pump Diaphragm pumps work entirely without oil, which makes them ideal for

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2023 29 January 3 February, Ljubljana, Slovenia 2023 European Winter Conference on Plasma Spectrochemistry Johannes

Conferences 2021 20 24 June, Duesseldorf, Germany 51st International Symposium on High Performance Liquid Phase Sepa

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SPECTROSCOPYWORLD 43

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Want To Be Seen Here You can be part of the 2021 Directory from 145 160 190 and reach a global audience of over 2

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